Abstract
The substitution effect on hydrogen bond energies of the mismatched base pairs between some uracil derivatives (U X) and guanine (G) was studied in molecular orbital theory (MP2/6-31G ∗//HF/6-31G ∗ level). The substituent effect of U X on G–U X mismatched base pair formation energy was small, though the base pair formation energy between adenine (A) and U X, which is a normal type of the Watson–Crick type base pair, was enforced by 1.5 kcal/mol upon introducing an electron-withdrawing group (EWG) into U. Thus, U X having EWG is more likely to selectively form a base pair with A. Namely, introduction of EWG does not change selectivity of the Watson–Crick type base pair formation of U.
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